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VCrRh6

Alexandria ALEX

Alex-ID: agm005774468 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
VCrRh6
Alex-ID
agm005774468
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
110.30
ų
Cell a
3.8109
Å
Cell b
5.3799
Å
Cell c
5.3799
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCrRh6
V
1.00 · 12.5%
Cr
1.00 · 12.5%
Rh
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.2427
eV/atom
Corrected total energy
-64.7925
eV
Raw total energy
-64.7925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
8.0994
Total magnetisation
1.3354
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

VCrRh6

Computed at

2023-07-25 07:01:23.128367

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005774468).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005774468
data_agm005774468
_cell_length_a     3.81094
_cell_length_b     5.37994
_cell_length_c     5.37994
_cell_angle_alpha  90.00064
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       110.30268
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  V1 V 0.50000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
  Rh3 Rh 0.00000 0.24972 0.24972 1.00000
  Rh4 Rh 0.00000 0.75028 0.75028 1.00000
  Rh5 Rh 0.00000 0.75003 0.24997 1.00000
  Rh6 Rh 0.00000 0.24997 0.75003 1.00000
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